5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine

C13H13Br2N3OS — CID 66299959

IUPAC5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(CSc2ccccc2Br)nc(N)c1Br
InChIInChI=1S/C13H13Br2N3OS/c1-19-6-9-12(15)13(16)18-11(17-9)7-20-10-5-3-2-4-8(10)14/h2-5H,6-7H2,1H3,(H2,16,17,18)
InChIKeySDXHPIYQOTWYEK-UHFFFAOYSA-N
MW419.14 g/mol
LogP4.02
Rot. Bonds5

About 5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine

5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 66299959) has the molecular formula C13H13Br2N3OS and a molecular weight of 419.14 g/mol. Its IUPAC name is 5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID66299959
Molecular FormulaC13H13Br2N3OS
Molecular Weight419.14 g/mol
Exact Mass416.91
IUPAC Name5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(CSc2ccccc2Br)nc(N)c1Br
InChIInChI=1S/C13H13Br2N3OS/c1-19-6-9-12(15)13(16)18-11(17-9)7-20-10-5-3-2-4-8(10)14/h2-5H,6-7H2,1H3,(H2,16,17,18)
InChIKeySDXHPIYQOTWYEK-UHFFFAOYSA-N
XLogP4.02
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine (CID 66299959) is 5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine is COCc1nc(CSc2ccccc2Br)nc(N)c1Br.
What is the InChIKey of 5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is SDXHPIYQOTWYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3OS/c1-19-6-9-12(15)13(16)18-11(17-9)7-20-10-5-3-2-4-8(10)14/h2-5H,6-7H2,1H3,(H2,16,17,18).
What are the key properties of 5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 419.14 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 66299959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).